tert-butyl 3-[[2-chloro-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate

C44H55Cl3FN3O7 — CID 90836709

About tert-butyl 3-[[2-chloro-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate

tert-butyl 3-[[2-chloro-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate (PubChem CID 90836709) has the molecular formula C44H55Cl3FN3O7 and a molecular weight of 863.29 g/mol. Its IUPAC name is tert-butyl 3-[[2-chloro-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-chloro-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate
• PubChem CID: 90836709
• Molecular Formula: C44H55Cl3FN3O7
• Molecular Weight: 863.29 g/mol
• Exact Mass: 861.31
• IUPAC Name: tert-butyl 3-[[2-chloro-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate
• SMILES: Cc1cc(Cl)c(OCCOc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3C(=O)N(Cc3cc(CN(CCF)C(=O)OC(C)(C)C)ccc3Cl)C3CC3)cc2)c(Cl)c1
• InChI: InChI=1S/C44H55Cl3FN3O7/c1-28-22-37(46)39(38(47)23-28)56-21-20-55-33-13-9-30(10-14-33)34-16-18-49(41(53)57-43(2,3)4)27-35(34)40(52)51(32-11-12-32)26-31-24-29(8-15-36(31)45)25-50(19-17-48)42(54)58-44(5,6)7/h8-10,13-15,22-24,32,34-35H,11-12,16-21,25-27H2,1-7H3
• InChIKey: IHRFSICIDMSKGC-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 97.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.29
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-chloro-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[2-chloro-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate (CID 90836709) is tert-butyl 3-[[2-chloro-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[2-chloro-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[2-chloro-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate is Cc1cc(Cl)c(OCCOc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3C(=O)N(Cc3cc(CN(CCF)C(=O)OC(C)(C)C)ccc3Cl)C3CC3)cc2)c(Cl)c1.

What is the InChIKey of tert-butyl 3-[[2-chloro-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate?

The InChIKey is IHRFSICIDMSKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55Cl3FN3O7/c1-28-22-37(46)39(38(47)23-28)56-21-20-55-33-13-9-30(10-14-33)34-16-18-49(41(53)57-43(2,3)4)27-35(34)40(52)51(32-11-12-32)26-31-24-29(8-15-36(31)45)25-50(19-17-48)42(54)58-44(5,6)7/h8-10,13-15,22-24,32,34-35H,11-12,16-21,25-27H2,1-7H3.

What are the key properties of tert-butyl 3-[[2-chloro-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate?

tert-butyl 3-[[2-chloro-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 863.29 g/mol, XLogP of 10.65, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-chloro-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 90836709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).